hexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid

C18H28N2O5 — CID 172715131

IUPAChexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid
SMILESCCCCCCON(C(=O)O)c1ccccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O5/c1-5-6-7-10-13-24-20(17(22)23)15-12-9-8-11-14(15)19-16(21)25-18(2,3)4/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyFTKCEFNABMDQHU-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.03
Rot. Bonds8

About hexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid

hexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid (PubChem CID 172715131) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is hexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid.

Molecular Properties

Compound Namehexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid
PubChem CID172715131
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Namehexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid
SMILESCCCCCCON(C(=O)O)c1ccccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O5/c1-5-6-7-10-13-24-20(17(22)23)15-12-9-8-11-14(15)19-16(21)25-18(2,3)4/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyFTKCEFNABMDQHU-UHFFFAOYSA-N
XLogP5.03
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(2-hydrazinyl-2-oxoethyl)phenyl]carbamate;1-chloropentane
CID 175581046
2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 143731245
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 171611758
tert-butyl N-[2-(heptan-4-ylamino)phenyl]carbamate
CID 107240279
tert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate
CID 107247253
tert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate
CID 107240372
methyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate
CID 10907565
tert-butyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-phenylphosphanyl]phenyl]carbamate
CID 11179384
8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid
CID 58119937
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-[2-(2-aminoethoxy)phenyl]carbamate
CID 22620024

Frequently Asked Questions

What is the IUPAC name of hexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid?
The IUPAC name of hexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid (CID 172715131) is hexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid.
What is the SMILES notation for hexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid?
The canonical SMILES for hexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid is CCCCCCON(C(=O)O)c1ccccc1NC(=O)OC(C)(C)C.
What is the InChIKey of hexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid?
The InChIKey is FTKCEFNABMDQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-5-6-7-10-13-24-20(17(22)23)15-12-9-8-11-14(15)19-16(21)25-18(2,3)4/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of hexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid?
hexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid has a molecular weight of 352.43 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid is sourced from PubChem (CID 172715131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).